[(1S,4R,8R,9R,11R,12R,13S,16S,18R)-9-hydroxy-11-methoxy-7,7-dimethyl-17-methylidene-2-oxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-18-yl] acetate
PubChem CID: 73356656
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| Compound Synonyms | CHEMBL2407393 |
|---|---|
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 805.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,4R,8R,9R,11R,12R,13S,16S,18R)-9-hydroxy-11-methoxy-7,7-dimethyl-17-methylidene-2-oxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-18-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C23H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SIPOVHWTQPMHLV-IDIYREKXSA-N |
| Fcsp3 | 0.8260869565217391 |
| Logs | -4.52 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.435 |
| Compound Name | [(1S,4R,8R,9R,11R,12R,13S,16S,18R)-9-hydroxy-11-methoxy-7,7-dimethyl-17-methylidene-2-oxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-18-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7674124000000018 |
| Inchi | InChI=1S/C23H32O7/c1-11-13-6-7-14-22(10-13,17(11)28-12(2)24)19(26)29-15-8-9-21(3,4)16-18(25)30-20(27-5)23(14,15)16/h13-18,20,25H,1,6-10H2,2-5H3/t13-,14+,15+,16+,17+,18+,20+,22-,23-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C(=C)[C@H]2CC[C@@H]3[C@]1(C2)C(=O)O[C@H]4[C@]35[C@H]([C@@H](O[C@H]5OC)O)C(CC4)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rosthornii (Plant) Rel Props:Source_db:cmaup_ingredients